[8-chloro-5-[(3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]methanol

C16H17ClN8O — CID 171107081

IUPAC[8-chloro-5-[(3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]methanol
SMILESCn1nnc([C@@H]2CCC(n3cnc4c5[nH]c(CO)cc5c(Cl)nc43)C2)n1
InChIInChI=1S/C16H17ClN8O/c1-24-22-15(21-23-24)8-2-3-10(4-8)25-7-18-13-12-11(5-9(6-26)19-12)14(17)20-16(13)25/h5,7-8,10,19,26H,2-4,6H2,1H3/t8-,10?/m1/s1
InChIKeyCPXVQCBDGGOFTB-HNHGDDPOSA-N
MW372.82 g/mol
LogP2.09
Rot. Bonds3

About [8-chloro-5-[(3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]methanol

[8-chloro-5-[(3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]methanol (PubChem CID 171107081) has the molecular formula C16H17ClN8O and a molecular weight of 372.82 g/mol. Its IUPAC name is [8-chloro-5-[(3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]methanol.

Molecular Properties

Compound Name[8-chloro-5-[(3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]methanol
PubChem CID171107081
Molecular FormulaC16H17ClN8O
Molecular Weight372.82 g/mol
Exact Mass372.12
IUPAC Name[8-chloro-5-[(3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]methanol
SMILESCn1nnc([C@@H]2CCC(n3cnc4c5[nH]c(CO)cc5c(Cl)nc43)C2)n1
InChIInChI=1S/C16H17ClN8O/c1-24-22-15(21-23-24)8-2-3-10(4-8)25-7-18-13-12-11(5-9(6-26)19-12)14(17)20-16(13)25/h5,7-8,10,19,26H,2-4,6H2,1H3/t8-,10?/m1/s1
InChIKeyCPXVQCBDGGOFTB-HNHGDDPOSA-N
XLogP2.09
TPSA110.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-chloro-5-[(3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]methanol?
The IUPAC name of [8-chloro-5-[(3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]methanol (CID 171107081) is [8-chloro-5-[(3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]methanol.
What is the SMILES notation for [8-chloro-5-[(3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]methanol?
The canonical SMILES for [8-chloro-5-[(3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]methanol is Cn1nnc([C@@H]2CCC(n3cnc4c5[nH]c(CO)cc5c(Cl)nc43)C2)n1.
What is the InChIKey of [8-chloro-5-[(3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]methanol?
The InChIKey is CPXVQCBDGGOFTB-HNHGDDPOSA-N. The full InChI is InChI=1S/C16H17ClN8O/c1-24-22-15(21-23-24)8-2-3-10(4-8)25-7-18-13-12-11(5-9(6-26)19-12)14(17)20-16(13)25/h5,7-8,10,19,26H,2-4,6H2,1H3/t8-,10?/m1/s1.
What are the key properties of [8-chloro-5-[(3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]methanol?
[8-chloro-5-[(3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]methanol has a molecular weight of 372.82 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-5-[(3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]methanol is sourced from PubChem (CID 171107081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).